(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
Formula:C19H17N3O3ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C19H17N3O3ClF |
| Smiles | [O-][N+](c(cc1)ccc1N(CC1)CCN1C(/C=C/c(c(F)ccc1)c1Cl)=O)=O |
| InChI | InChI=1S/C19H17ClFN3O3/c20-17-2-1-3-18(21)16(17)8-9-19(25)23-12-10-22(11-13-23)14-4-6-15(7-5-14)24(26)27/h1-9H,10-13H2 |
| InChIK | FFVNZTBALHTRBU-UHFFFAOYSA-N |
| TotalMolweight | 389.813 |
| Molweight | 389.813 |
| MonoisotopicMass | 389.094247 |
| CLogP | 3.0529 |
| CLogS | -4.553 |
| H Acceptors | 6 |
| TotalSurfaceArea | 284.85 |
| Relative PSA | 0.1775 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | -0.96434 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
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